<div class="gmail_extra">I want to calculate some thermodynamics property of the protein in vacuum - It can be chemical potential, free energy or surface tension. Just thinkin of something very simple. I want to use this property to coarse grain my protein and develope the force field for it. Would you suggest some easy thermodynamic property?<br>
<br>Steven<br><br><div class="gmail_quote">On Tue, Apr 24, 2012 at 11:09 AM, Erik Marklund <span dir="ltr"><<a href="mailto:erikm@xray.bmc.uu.se" target="_blank">erikm@xray.bmc.uu.se</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">Hi,<div><br></div><div>Could you explain what you aim to do in more detail?</div><div><br><div><div>24 apr 2012 kl. 11.34 skrev Steven Neumann:</div><br><blockquote type="cite"><div><div class="h5">
Dear Gmx users,<br><br>Will standart Widom technique to calculate the chemical potential (e.g. for water where we introduce extra water molecule and the interaction energy is compared using integrator: tpi) for the protein in vacuum? So in this case shall I introcuce extra protein and do it as with water?<br>
<br>Thank you<br><br>Steven<br></div></div>
-- <br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the <br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a></blockquote>
</div><br><div>
<span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:-webkit-auto;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px"><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:-webkit-auto;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px"><div style="word-wrap:break-word">
<span style="text-indent:0px;letter-spacing:normal;font-variant:normal;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px"><div style="word-wrap:break-word">
<div>-----------------------------------------------</div><div>Erik Marklund, PhD</div><div>Dept. of Cell and Molecular Biology, Uppsala University.</div><div>Husargatan 3, Box 596, 75124 Uppsala, Sweden</div><div>phone: <a href="tel:%2B46%2018%20471%206688" value="+46184716688" target="_blank">+46 18 471 6688</a> fax: <a href="tel:%2B46%2018%20511%20755" value="+4618511755" target="_blank">+46 18 511 755</a></div>
<div><a href="mailto:erikm@xray.bmc.uu.se" target="_blank">erikm@xray.bmc.uu.se</a></div><div><a href="http://www2.icm.uu.se/molbio/elflab/index.html" target="_blank">http://www2.icm.uu.se/molbio/elflab/index.html</a></div>
</div></span></div></span></span>
</div>
<br></div></div><br>--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br></blockquote></div><br></div>